N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H24N2O6 — CID 56588520

IUPACN-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C(=O)N1CCC(CNC(=O)C2COc3ccccc3O2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C25H24N2O6/c28-23(21-13-17-5-1-2-6-18(17)32-21)25(30)27-11-9-16(10-12-27)14-26-24(29)22-15-31-19-7-3-4-8-20(19)33-22/h1-8,13,16,22H,9-12,14-15H2,(H,26,29)
InChIKeyAVHDVUAQOJLKCW-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.81
Rot. Bonds5

About N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 56588520) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID56588520
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC NameN-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C(=O)N1CCC(CNC(=O)C2COc3ccccc3O2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C25H24N2O6/c28-23(21-13-17-5-1-2-6-18(17)32-21)25(30)27-11-9-16(10-12-27)14-26-24(29)22-15-31-19-7-3-4-8-20(19)33-22/h1-8,13,16,22H,9-12,14-15H2,(H,26,29)
InChIKeyAVHDVUAQOJLKCW-UHFFFAOYSA-N
XLogP2.81
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
CID 56588510
N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 56588503
N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]butane-1-sulfonamide
CID 56588472
(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52511476
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 167891514
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
N'-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60616088
N'-(5-methyl-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60550613
N'-(5-bromo-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55648410
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92662175
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 56588520) is N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C(=O)N1CCC(CNC(=O)C2COc3ccccc3O2)CC1)c1cc2ccccc2o1.
What is the InChIKey of N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AVHDVUAQOJLKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c28-23(21-13-17-5-1-2-6-18(17)32-21)25(30)27-11-9-16(10-12-27)14-26-24(29)22-15-31-19-7-3-4-8-20(19)33-22/h1-8,13,16,22H,9-12,14-15H2,(H,26,29).
What are the key properties of N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 56588520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).